3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide

C30H27F3N4O3 — CID 155207035

IUPAC3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC(=O)C2CC2)cn1
InChIInChI=1S/C30H27F3N4O3/c1-18-2-3-22(12-21(18)6-7-25-16-35-27(17-34-25)37-28(38)20-4-5-20)29(39)36-26-14-23(19-8-10-40-11-9-19)13-24(15-26)30(31,32)33/h2-3,12-17,19-20H,4-5,8-11H2,1H3,(H,36,39)(H,35,37,38)
InChIKeyZBTUHKNKHCCCQH-UHFFFAOYSA-N
MW548.57 g/mol
LogP5.70
Rot. Bonds5

About 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 155207035) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID155207035
Molecular FormulaC30H27F3N4O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC Name3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC(=O)C2CC2)cn1
InChIInChI=1S/C30H27F3N4O3/c1-18-2-3-22(12-21(18)6-7-25-16-35-27(17-34-25)37-28(38)20-4-5-20)29(39)36-26-14-23(19-8-10-40-11-9-19)13-24(15-26)30(31,32)33/h2-3,12-17,19-20H,4-5,8-11H2,1H3,(H,36,39)(H,35,37,38)
InChIKeyZBTUHKNKHCCCQH-UHFFFAOYSA-N
XLogP5.70
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 155207035) is 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC(=O)C2CC2)cn1.
What is the InChIKey of 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZBTUHKNKHCCCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c1-18-2-3-22(12-21(18)6-7-25-16-35-27(17-34-25)37-28(38)20-4-5-20)29(39)36-26-14-23(19-8-10-40-11-9-19)13-24(15-26)30(31,32)33/h2-3,12-17,19-20H,4-5,8-11H2,1H3,(H,36,39)(H,35,37,38).
What are the key properties of 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]ethynyl]-4-methyl-N-[3-(oxan-4-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155207035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).